1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 406174
• 分子式: C25H29FN2O3
• 平均质量: 424.5077632
• 单一同位素质量: 424.21622102
• SMILES: N1([C@H]2[C@@H](CN(C(=O)Cc3ccc(F)cc3)CC2)CCC1)C(=O)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC[C@H]2[C@H]1CCN(C2)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN2O3/c1-18-4-10-22(11-5-18)31-17-25(30)28-13-2-3-20-16-27(14-12-23(20)28)24(29)15-19-6-8-21(26)9-7-19/h4-11,20,23H,2-3,12-17H2,1H3/t20-,23-/m1/s1
• InChIKey: DZDTVJHZUJIRAA-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylphenoxy)ethanone
• 别名: (4aR*,8aR*)-6-[(4-fluorophenyl)acetyl]-1-[(4-methylphenoxy)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.55209
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1284902
• LogD (pH = 7.4): 3.1284902
• Log P: 3.1284902
• 摩尔折射率: 117.209 cm^3
• 极化性: 45.08257 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5